1-[1-amino-6-chloro-5-[(2R,5S)-2,5-dimethyl-4-(thiophen-3-ylmethyl)piperazine-1-carbonyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;1-[6-chloro-5-[(2R,5S)-2,5-dimethyl-4-(thiophen-3-ylmethyl)piperazine-1-carbonyl]-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;O-diphenylphosphorylhydroxylamine

C64H71Cl2N10O8PS2 — CID 159391113

IUPAC1-[1-amino-6-chloro-5-[(2R,5S)-2,5-dimethyl-4-(thiophen-3-ylmethyl)piperazine-1-carbonyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;1-[6-chloro-5-[(2R,5S)-2,5-dimethyl-4-(thiophen-3-ylmethyl)piperazine-1-carbonyl]-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;O-diphenylphosphorylhydroxylamine
SMILESC[C@@H]1CN(Cc2ccsc2)[C@@H](C)CN1C(=O)c1cc2c(C(=O)C(=O)N3CCCC3)c[nH]c2cc1Cl.C[C@@H]1CN(Cc2ccsc2)[C@@H](C)CN1C(=O)c1cc2c(C(=O)C(=O)N3CCCC3)cn(N)c2cc1Cl.NOP(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H30ClN5O3S.C26H29ClN4O3S.C12H12NO2P/c1-16-12-31(17(2)11-30(16)13-18-5-8-36-15-18)25(34)20-9-19-21(14-32(28)23(19)10-22(20)27)24(33)26(35)29-6-3-4-7-29;1-16-13-31(17(2)12-30(16)14-18-5-8-35-15-18)25(33)20-9-19-21(11-28-23(19)10-22(20)27)24(32)26(34)29-6-3-4-7-29;13-15-16(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h5,8-10,14-17H,3-4,6-7,11-13,28H2,1-2H3;5,8-11,15-17,28H,3-4,6-7,12-14H2,1-2H3;1-10H,13H2/t2*16-,17+;/m00./s1
InChIKeyLMCYCPQEHDBCPV-NZFALMPFSA-N
MW1274.35 g/mol
LogP9.84
Rot. Bonds13

About 1-[1-amino-6-chloro-5-[(2R,5S)-2,5-dimethyl-4-(thiophen-3-ylmethyl)piperazine-1-carbonyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;1-[6-chloro-5-[(2R,5S)-2,5-dimethyl-4-(thiophen-3-ylmethyl)piperazine-1-carbonyl]-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;O-diphenylphosphorylhydroxylamine

1-[1-amino-6-chloro-5-[(2R,5S)-2,5-dimethyl-4-(thiophen-3-ylmethyl)piperazine-1-carbonyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;1-[6-chloro-5-[(2R,5S)-2,5-dimethyl-4-(thiophen-3-ylmethyl)piperazine-1-carbonyl]-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;O-diphenylphosphorylhydroxylamine (PubChem CID 159391113) has the molecular formula C64H71Cl2N10O8PS2 and a molecular weight of 1274.35 g/mol. Its IUPAC name is 1-[1-amino-6-chloro-5-[(2R,5S)-2,5-dimethyl-4-(thiophen-3-ylmethyl)piperazine-1-carbonyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;1-[6-chloro-5-[(2R,5S)-2,5-dimethyl-4-(thiophen-3-ylmethyl)piperazine-1-carbonyl]-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;O-diphenylphosphorylhydroxylamine.

Molecular Properties

Compound Name1-[1-amino-6-chloro-5-[(2R,5S)-2,5-dimethyl-4-(thiophen-3-ylmethyl)piperazine-1-carbonyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;1-[6-chloro-5-[(2R,5S)-2,5-dimethyl-4-(thiophen-3-ylmethyl)piperazine-1-carbonyl]-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;O-diphenylphosphorylhydroxylamine
PubChem CID159391113
Molecular FormulaC64H71Cl2N10O8PS2
Molecular Weight1274.35 g/mol
Exact Mass1272.40
IUPAC Name1-[1-amino-6-chloro-5-[(2R,5S)-2,5-dimethyl-4-(thiophen-3-ylmethyl)piperazine-1-carbonyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;1-[6-chloro-5-[(2R,5S)-2,5-dimethyl-4-(thiophen-3-ylmethyl)piperazine-1-carbonyl]-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;O-diphenylphosphorylhydroxylamine
SMILESC[C@@H]1CN(Cc2ccsc2)[C@@H](C)CN1C(=O)c1cc2c(C(=O)C(=O)N3CCCC3)c[nH]c2cc1Cl.C[C@@H]1CN(Cc2ccsc2)[C@@H](C)CN1C(=O)c1cc2c(C(=O)C(=O)N3CCCC3)cn(N)c2cc1Cl.NOP(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H30ClN5O3S.C26H29ClN4O3S.C12H12NO2P/c1-16-12-31(17(2)11-30(16)13-18-5-8-36-15-18)25(34)20-9-19-21(14-32(28)23(19)10-22(20)27)24(33)26(35)29-6-3-4-7-29;1-16-13-31(17(2)12-30(16)14-18-5-8-35-15-18)25(33)20-9-19-21(11-28-23(19)10-22(20)27)24(32)26(34)29-6-3-4-7-29;13-15-16(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h5,8-10,14-17H,3-4,6-7,11-13,28H2,1-2H3;5,8-11,15-17,28H,3-4,6-7,12-14H2,1-2H3;1-10H,13H2/t2*16-,17+;/m00./s1
InChIKeyLMCYCPQEHDBCPV-NZFALMPFSA-N
XLogP9.84
TPSA220.92 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001274.35
LogP ≤ 59.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-[1-amino-5-[(2R,5S)-4-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-ethoxyindol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;1-[5-[(2R,5S)-4-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-ethoxy-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;O-diphenylphosphorylhydroxylamine
CID 160602254
1-[1-amino-6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]indol-3-yl]-2-(azetidin-1-yl)ethane-1,2-dione;azetidine;1-(azetidin-1-yl)-2-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1H-indol-3-yl]ethane-1,2-dione;(6-chloro-1H-indol-5-yl)-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]methanone
CID 162151286
1-[1-amino-6-chloro-5-[(5S)-2,5-dimethyl-4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione
CID 142871729
1-[6-chloro-5-[(2R,5S)-2,5-dimethyl-4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione
CID 58863446
2-[1-amino-5-[(2R)-4-benzhydryl-2-methylpiperazine-1-carbonyl]-6-chloroindol-3-yl]-N,N-dimethyl-2-oxoacetamide;2-[5-[(2R)-4-benzhydryl-2-methylpiperazine-1-carbonyl]-6-chloro-1H-indol-3-yl]-N,N-dimethyl-2-oxoacetamide;O-diphenylphosphorylhydroxylamine
CID 162036687
2-[1-amino-6-chloro-5-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]indol-3-yl]-N-methoxy-N-methyl-2-oxoacetamide;2-[6-chloro-5-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]-1H-indol-3-yl]-N-methoxy-N-methyl-2-oxoacetamide;O-diphenylphosphorylhydroxylamine;methane
CID 158490816
1-[5-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-2-piperazin-1-ylethane-1,2-dione
CID 138530088
2-[5-[(2S,5R)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1H-indol-3-yl]-N,N-dimethyl-2-oxoacetamide
CID 59989960
ethane;1-[5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-6-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;molecular hydrogen
CID 143310861
2-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1-methylindol-3-yl]-2-oxoacetamide
CID 59989964
2-[5-[(2R,5S)-4-benzyl-2,5-dimethylpiperazine-1-carbonyl]-6-chloro-1-benzothiophen-3-yl]-2-oxoacetic acid
CID 71218374
1-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1-methylindol-3-yl]propane-1,2-dione
CID 58907991

Frequently Asked Questions

What is the IUPAC name of 1-[1-amino-6-chloro-5-[(2R,5S)-2,5-dimethyl-4-(thiophen-3-ylmethyl)piperazine-1-carbonyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;1-[6-chloro-5-[(2R,5S)-2,5-dimethyl-4-(thiophen-3-ylmethyl)piperazine-1-carbonyl]-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;O-diphenylphosphorylhydroxylamine?
The IUPAC name of 1-[1-amino-6-chloro-5-[(2R,5S)-2,5-dimethyl-4-(thiophen-3-ylmethyl)piperazine-1-carbonyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;1-[6-chloro-5-[(2R,5S)-2,5-dimethyl-4-(thiophen-3-ylmethyl)piperazine-1-carbonyl]-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;O-diphenylphosphorylhydroxylamine (CID 159391113) is 1-[1-amino-6-chloro-5-[(2R,5S)-2,5-dimethyl-4-(thiophen-3-ylmethyl)piperazine-1-carbonyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;1-[6-chloro-5-[(2R,5S)-2,5-dimethyl-4-(thiophen-3-ylmethyl)piperazine-1-carbonyl]-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;O-diphenylphosphorylhydroxylamine.
What is the SMILES notation for 1-[1-amino-6-chloro-5-[(2R,5S)-2,5-dimethyl-4-(thiophen-3-ylmethyl)piperazine-1-carbonyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;1-[6-chloro-5-[(2R,5S)-2,5-dimethyl-4-(thiophen-3-ylmethyl)piperazine-1-carbonyl]-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;O-diphenylphosphorylhydroxylamine?
The canonical SMILES for 1-[1-amino-6-chloro-5-[(2R,5S)-2,5-dimethyl-4-(thiophen-3-ylmethyl)piperazine-1-carbonyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;1-[6-chloro-5-[(2R,5S)-2,5-dimethyl-4-(thiophen-3-ylmethyl)piperazine-1-carbonyl]-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;O-diphenylphosphorylhydroxylamine is C[C@@H]1CN(Cc2ccsc2)[C@@H](C)CN1C(=O)c1cc2c(C(=O)C(=O)N3CCCC3)c[nH]c2cc1Cl.C[C@@H]1CN(Cc2ccsc2)[C@@H](C)CN1C(=O)c1cc2c(C(=O)C(=O)N3CCCC3)cn(N)c2cc1Cl.NOP(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-[1-amino-6-chloro-5-[(2R,5S)-2,5-dimethyl-4-(thiophen-3-ylmethyl)piperazine-1-carbonyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;1-[6-chloro-5-[(2R,5S)-2,5-dimethyl-4-(thiophen-3-ylmethyl)piperazine-1-carbonyl]-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;O-diphenylphosphorylhydroxylamine?
The InChIKey is LMCYCPQEHDBCPV-NZFALMPFSA-N. The full InChI is InChI=1S/C26H30ClN5O3S.C26H29ClN4O3S.C12H12NO2P/c1-16-12-31(17(2)11-30(16)13-18-5-8-36-15-18)25(34)20-9-19-21(14-32(28)23(19)10-22(20)27)24(33)26(35)29-6-3-4-7-29;1-16-13-31(17(2)12-30(16)14-18-5-8-35-15-18)25(33)20-9-19-21(11-28-23(19)10-22(20)27)24(32)26(34)29-6-3-4-7-29;13-15-16(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h5,8-10,14-17H,3-4,6-7,11-13,28H2,1-2H3;5,8-11,15-17,28H,3-4,6-7,12-14H2,1-2H3;1-10H,13H2/t2*16-,17+;/m00./s1.
What are the key properties of 1-[1-amino-6-chloro-5-[(2R,5S)-2,5-dimethyl-4-(thiophen-3-ylmethyl)piperazine-1-carbonyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;1-[6-chloro-5-[(2R,5S)-2,5-dimethyl-4-(thiophen-3-ylmethyl)piperazine-1-carbonyl]-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;O-diphenylphosphorylhydroxylamine?
1-[1-amino-6-chloro-5-[(2R,5S)-2,5-dimethyl-4-(thiophen-3-ylmethyl)piperazine-1-carbonyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;1-[6-chloro-5-[(2R,5S)-2,5-dimethyl-4-(thiophen-3-ylmethyl)piperazine-1-carbonyl]-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;O-diphenylphosphorylhydroxylamine has a molecular weight of 1274.35 g/mol, XLogP of 9.84, 13 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-amino-6-chloro-5-[(2R,5S)-2,5-dimethyl-4-(thiophen-3-ylmethyl)piperazine-1-carbonyl]indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;1-[6-chloro-5-[(2R,5S)-2,5-dimethyl-4-(thiophen-3-ylmethyl)piperazine-1-carbonyl]-1H-indol-3-yl]-2-pyrrolidin-1-ylethane-1,2-dione;O-diphenylphosphorylhydroxylamine is sourced from PubChem (CID 159391113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).